Basic information
- CAS
40068-35-7- Standard SMILES
CC(CCC(=O)O)C1CCC2C3CCC4CC(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CCC4(C)C3CC(OC(=O)Cc3ccc(N(CCCl)CCCl)cc3)C12C- InChIKey
YHPXZUQZLHUBSP-UHFFFAOYSA-N- Molecular formula
- C48H66Cl4N2O6
- Average molar mass
- 908.9 g/mol
- Monoisotopic mass
- 906.367499
Names & identifiers
- Preferred name
- 3,12-Bis[({4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]cholan-24-oic acid
- IUPAC
- 4-[3,12-bis[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
40068-35-73,12-bis[({4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]cholan-24-oic acidNSC132351DTXSID30960527NSC-132351
Database identifiers
- CAS
40068-35-7- PubChem CID
- 280577
- DTXSID
DTXSID30960527
Properties
Computed structural properties
- XLogP
- 11.9
- Topological polar surface area
- 96.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 22
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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